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Pr5Np2O12

Alexandria ALEX

Alex-ID: agm005682803 · Space group: C2/m (#12)

Basic Information

Formula
Pr5Np2O12
Alex-ID
agm005682803
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
314.89
ų
Cell a
6.4323
Å
Cell b
7.2924
Å
Cell c
7.8434
Å
α angle
105.67
°
β angle
90.00
°
γ angle
116.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Np2O12
Pr
5.00 · 26.3%
Np
2.00 · 10.5%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0613
eV/atom
Formation energy
-3.6487
eV/atom
Corrected total energy
-178.6248
eV
Raw total energy
-170.1973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
8.2349
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

A2B5C12_320_spg12

Decomposition

Pr6NpO12 Pr2O3 NpO2

Computed at

2023-06-26 02:20:59.058756

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005682803).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005682803
data_agm005682803
_cell_length_a     6.43233
_cell_length_b     7.29237
_cell_length_c     7.84340
_cell_angle_alpha  105.67013
_cell_angle_beta   90.00000
_cell_angle_gamma  116.16970
_cell_volume       314.88798
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pr1 Pr 0.29921 0.59841 0.63436 1.00000
  Pr2 Pr 0.30605 0.61210 0.17621 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Pr4 Pr 0.69395 0.38790 0.82379 1.00000
  Pr5 Pr 0.70079 0.40159 0.36564 1.00000
  Np1 Np 0.75614 1.00000 1.00000 1.00000
  Np2 Np 0.24386 0.00000 0.00000 1.00000
  O1 O 0.00042 0.00084 0.19611 1.00000
  O2 O 0.10023 0.66505 0.91425 1.00000
  O3 O 0.56482 0.66505 0.91425 1.00000
  O4 O 0.09511 0.68819 0.42473 1.00000
  O5 O 0.59308 0.68819 0.42473 1.00000
  O6 O 0.50167 0.00334 0.80981 1.00000
  O7 O 0.49833 0.99666 0.19019 1.00000
  O8 O 0.90489 0.31181 0.57527 1.00000
  O9 O 0.40692 0.31181 0.57527 1.00000
  O10 O 0.89977 0.33495 0.08575 1.00000
  O11 O 0.43518 0.33495 0.08575 1.00000
  O12 O 0.99958 0.99916 0.80389 1.00000
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